ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride

C43H54Cl7N3O7 — CID 158689603

IUPACethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
SMILESC.C.CCOC(=O)CC(N)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@@H](NC(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C19H19Cl2NO3.2C11H13Cl2NO2.2CH4.ClH/c1-2-25-19(24)12-17(14-9-15(20)11-16(21)10-14)22-18(23)8-13-6-4-3-5-7-13;2*1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7;;;/h3-7,9-11,17H,2,8,12H2,1H3,(H,22,23);2*3-5,10H,2,6,14H2,1H3;2*1H4;1H/t17-;10-;;;;/m10..../s1
InChIKeyBOGJTDSBAAICGZ-IIDJPLFJSA-N
MW973.09 g/mol
LogP11.93
Rot. Bonds15

About ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride

ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride (PubChem CID 158689603) has the molecular formula C43H54Cl7N3O7 and a molecular weight of 973.09 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
PubChem CID158689603
Molecular FormulaC43H54Cl7N3O7
Molecular Weight973.09 g/mol
Exact Mass969.18
IUPAC Nameethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
SMILESC.C.CCOC(=O)CC(N)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@@H](NC(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C19H19Cl2NO3.2C11H13Cl2NO2.2CH4.ClH/c1-2-25-19(24)12-17(14-9-15(20)11-16(21)10-14)22-18(23)8-13-6-4-3-5-7-13;2*1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7;;;/h3-7,9-11,17H,2,8,12H2,1H3,(H,22,23);2*3-5,10H,2,6,14H2,1H3;2*1H4;1H/t17-;10-;;;;/m10..../s1
InChIKeyBOGJTDSBAAICGZ-IIDJPLFJSA-N
XLogP11.93
TPSA160.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.09
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride (CID 158689603) is ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride is C.C.CCOC(=O)CC(N)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@@H](NC(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1.CCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride?
The InChIKey is BOGJTDSBAAICGZ-IIDJPLFJSA-N. The full InChI is InChI=1S/C19H19Cl2NO3.2C11H13Cl2NO2.2CH4.ClH/c1-2-25-19(24)12-17(14-9-15(20)11-16(21)10-14)22-18(23)8-13-6-4-3-5-7-13;2*1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7;;;/h3-7,9-11,17H,2,8,12H2,1H3,(H,22,23);2*3-5,10H,2,6,14H2,1H3;2*1H4;1H/t17-;10-;;;;/m10..../s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride?
ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride has a molecular weight of 973.09 g/mol, XLogP of 11.93, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride is sourced from PubChem (CID 158689603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).